2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
94 real * vdwioffsetptr3;
95 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
96 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
97 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
98 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
99 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
100 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
101 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
102 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
103 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
104 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
105 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
106 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
107 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
108 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
109 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
110 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
111 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
112 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
113 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
114 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
117 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
120 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
121 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
123 __m128i vfitab_lo,vfitab_hi;
124 __m128i ifour = _mm_set1_epi32(4);
125 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
127 __m256 dummy_mask,cutoff_mask;
128 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
129 __m256 one = _mm256_set1_ps(1.0);
130 __m256 two = _mm256_set1_ps(2.0);
136 jindex = nlist->jindex;
138 shiftidx = nlist->shift;
140 shiftvec = fr->shift_vec[0];
141 fshift = fr->fshift[0];
142 facel = _mm256_set1_ps(fr->epsfac);
143 charge = mdatoms->chargeA;
144 krf = _mm256_set1_ps(fr->ic->k_rf);
145 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
146 crf = _mm256_set1_ps(fr->ic->c_rf);
147 nvdwtype = fr->ntype;
149 vdwtype = mdatoms->typeA;
151 vftab = kernel_data->table_vdw->data;
152 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
154 /* Setup water-specific parameters */
155 inr = nlist->iinr[0];
156 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
157 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
158 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
159 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
161 jq1 = _mm256_set1_ps(charge[inr+1]);
162 jq2 = _mm256_set1_ps(charge[inr+2]);
163 jq3 = _mm256_set1_ps(charge[inr+3]);
164 vdwjidx0A = 2*vdwtype[inr+0];
165 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
166 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
167 qq11 = _mm256_mul_ps(iq1,jq1);
168 qq12 = _mm256_mul_ps(iq1,jq2);
169 qq13 = _mm256_mul_ps(iq1,jq3);
170 qq21 = _mm256_mul_ps(iq2,jq1);
171 qq22 = _mm256_mul_ps(iq2,jq2);
172 qq23 = _mm256_mul_ps(iq2,jq3);
173 qq31 = _mm256_mul_ps(iq3,jq1);
174 qq32 = _mm256_mul_ps(iq3,jq2);
175 qq33 = _mm256_mul_ps(iq3,jq3);
177 /* Avoid stupid compiler warnings */
178 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
191 for(iidx=0;iidx<4*DIM;iidx++)
196 /* Start outer loop over neighborlists */
197 for(iidx=0; iidx<nri; iidx++)
199 /* Load shift vector for this list */
200 i_shift_offset = DIM*shiftidx[iidx];
202 /* Load limits for loop over neighbors */
203 j_index_start = jindex[iidx];
204 j_index_end = jindex[iidx+1];
206 /* Get outer coordinate index */
208 i_coord_offset = DIM*inr;
210 /* Load i particle coords and add shift vector */
211 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
212 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
214 fix0 = _mm256_setzero_ps();
215 fiy0 = _mm256_setzero_ps();
216 fiz0 = _mm256_setzero_ps();
217 fix1 = _mm256_setzero_ps();
218 fiy1 = _mm256_setzero_ps();
219 fiz1 = _mm256_setzero_ps();
220 fix2 = _mm256_setzero_ps();
221 fiy2 = _mm256_setzero_ps();
222 fiz2 = _mm256_setzero_ps();
223 fix3 = _mm256_setzero_ps();
224 fiy3 = _mm256_setzero_ps();
225 fiz3 = _mm256_setzero_ps();
227 /* Reset potential sums */
228 velecsum = _mm256_setzero_ps();
229 vvdwsum = _mm256_setzero_ps();
231 /* Start inner kernel loop */
232 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
235 /* Get j neighbor index, and coordinate index */
244 j_coord_offsetA = DIM*jnrA;
245 j_coord_offsetB = DIM*jnrB;
246 j_coord_offsetC = DIM*jnrC;
247 j_coord_offsetD = DIM*jnrD;
248 j_coord_offsetE = DIM*jnrE;
249 j_coord_offsetF = DIM*jnrF;
250 j_coord_offsetG = DIM*jnrG;
251 j_coord_offsetH = DIM*jnrH;
253 /* load j atom coordinates */
254 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
255 x+j_coord_offsetC,x+j_coord_offsetD,
256 x+j_coord_offsetE,x+j_coord_offsetF,
257 x+j_coord_offsetG,x+j_coord_offsetH,
258 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
259 &jy2,&jz2,&jx3,&jy3,&jz3);
261 /* Calculate displacement vector */
262 dx00 = _mm256_sub_ps(ix0,jx0);
263 dy00 = _mm256_sub_ps(iy0,jy0);
264 dz00 = _mm256_sub_ps(iz0,jz0);
265 dx11 = _mm256_sub_ps(ix1,jx1);
266 dy11 = _mm256_sub_ps(iy1,jy1);
267 dz11 = _mm256_sub_ps(iz1,jz1);
268 dx12 = _mm256_sub_ps(ix1,jx2);
269 dy12 = _mm256_sub_ps(iy1,jy2);
270 dz12 = _mm256_sub_ps(iz1,jz2);
271 dx13 = _mm256_sub_ps(ix1,jx3);
272 dy13 = _mm256_sub_ps(iy1,jy3);
273 dz13 = _mm256_sub_ps(iz1,jz3);
274 dx21 = _mm256_sub_ps(ix2,jx1);
275 dy21 = _mm256_sub_ps(iy2,jy1);
276 dz21 = _mm256_sub_ps(iz2,jz1);
277 dx22 = _mm256_sub_ps(ix2,jx2);
278 dy22 = _mm256_sub_ps(iy2,jy2);
279 dz22 = _mm256_sub_ps(iz2,jz2);
280 dx23 = _mm256_sub_ps(ix2,jx3);
281 dy23 = _mm256_sub_ps(iy2,jy3);
282 dz23 = _mm256_sub_ps(iz2,jz3);
283 dx31 = _mm256_sub_ps(ix3,jx1);
284 dy31 = _mm256_sub_ps(iy3,jy1);
285 dz31 = _mm256_sub_ps(iz3,jz1);
286 dx32 = _mm256_sub_ps(ix3,jx2);
287 dy32 = _mm256_sub_ps(iy3,jy2);
288 dz32 = _mm256_sub_ps(iz3,jz2);
289 dx33 = _mm256_sub_ps(ix3,jx3);
290 dy33 = _mm256_sub_ps(iy3,jy3);
291 dz33 = _mm256_sub_ps(iz3,jz3);
293 /* Calculate squared distance and things based on it */
294 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
295 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
296 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
297 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
298 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
299 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
300 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
301 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
302 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
303 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
305 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
306 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
307 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
308 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
309 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
310 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
311 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
312 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
313 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
314 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
316 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
317 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
318 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
319 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
320 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
321 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
322 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
323 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
324 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
326 fjx0 = _mm256_setzero_ps();
327 fjy0 = _mm256_setzero_ps();
328 fjz0 = _mm256_setzero_ps();
329 fjx1 = _mm256_setzero_ps();
330 fjy1 = _mm256_setzero_ps();
331 fjz1 = _mm256_setzero_ps();
332 fjx2 = _mm256_setzero_ps();
333 fjy2 = _mm256_setzero_ps();
334 fjz2 = _mm256_setzero_ps();
335 fjx3 = _mm256_setzero_ps();
336 fjy3 = _mm256_setzero_ps();
337 fjz3 = _mm256_setzero_ps();
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 r00 = _mm256_mul_ps(rsq00,rinv00);
345 /* Calculate table index by multiplying r with table scale and truncate to integer */
346 rt = _mm256_mul_ps(r00,vftabscale);
347 vfitab = _mm256_cvttps_epi32(rt);
348 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
349 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
350 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
351 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
352 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
353 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
355 /* CUBIC SPLINE TABLE DISPERSION */
356 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
357 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
358 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
359 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
360 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
361 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
362 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
363 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
364 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
365 Heps = _mm256_mul_ps(vfeps,H);
366 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
367 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
368 vvdw6 = _mm256_mul_ps(c6_00,VV);
369 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
370 fvdw6 = _mm256_mul_ps(c6_00,FF);
372 /* CUBIC SPLINE TABLE REPULSION */
373 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
374 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
375 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
376 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
377 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
378 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
379 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
380 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
381 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
382 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
383 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
384 Heps = _mm256_mul_ps(vfeps,H);
385 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
386 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
387 vvdw12 = _mm256_mul_ps(c12_00,VV);
388 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
389 fvdw12 = _mm256_mul_ps(c12_00,FF);
390 vvdw = _mm256_add_ps(vvdw12,vvdw6);
391 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
398 /* Calculate temporary vectorial force */
399 tx = _mm256_mul_ps(fscal,dx00);
400 ty = _mm256_mul_ps(fscal,dy00);
401 tz = _mm256_mul_ps(fscal,dz00);
403 /* Update vectorial force */
404 fix0 = _mm256_add_ps(fix0,tx);
405 fiy0 = _mm256_add_ps(fiy0,ty);
406 fiz0 = _mm256_add_ps(fiz0,tz);
408 fjx0 = _mm256_add_ps(fjx0,tx);
409 fjy0 = _mm256_add_ps(fjy0,ty);
410 fjz0 = _mm256_add_ps(fjz0,tz);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 /* REACTION-FIELD ELECTROSTATICS */
417 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
418 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velecsum = _mm256_add_ps(velecsum,velec);
425 /* Calculate temporary vectorial force */
426 tx = _mm256_mul_ps(fscal,dx11);
427 ty = _mm256_mul_ps(fscal,dy11);
428 tz = _mm256_mul_ps(fscal,dz11);
430 /* Update vectorial force */
431 fix1 = _mm256_add_ps(fix1,tx);
432 fiy1 = _mm256_add_ps(fiy1,ty);
433 fiz1 = _mm256_add_ps(fiz1,tz);
435 fjx1 = _mm256_add_ps(fjx1,tx);
436 fjy1 = _mm256_add_ps(fjy1,ty);
437 fjz1 = _mm256_add_ps(fjz1,tz);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 /* REACTION-FIELD ELECTROSTATICS */
444 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
445 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velecsum = _mm256_add_ps(velecsum,velec);
452 /* Calculate temporary vectorial force */
453 tx = _mm256_mul_ps(fscal,dx12);
454 ty = _mm256_mul_ps(fscal,dy12);
455 tz = _mm256_mul_ps(fscal,dz12);
457 /* Update vectorial force */
458 fix1 = _mm256_add_ps(fix1,tx);
459 fiy1 = _mm256_add_ps(fiy1,ty);
460 fiz1 = _mm256_add_ps(fiz1,tz);
462 fjx2 = _mm256_add_ps(fjx2,tx);
463 fjy2 = _mm256_add_ps(fjy2,ty);
464 fjz2 = _mm256_add_ps(fjz2,tz);
466 /**************************
467 * CALCULATE INTERACTIONS *
468 **************************/
470 /* REACTION-FIELD ELECTROSTATICS */
471 velec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
472 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velecsum = _mm256_add_ps(velecsum,velec);
479 /* Calculate temporary vectorial force */
480 tx = _mm256_mul_ps(fscal,dx13);
481 ty = _mm256_mul_ps(fscal,dy13);
482 tz = _mm256_mul_ps(fscal,dz13);
484 /* Update vectorial force */
485 fix1 = _mm256_add_ps(fix1,tx);
486 fiy1 = _mm256_add_ps(fiy1,ty);
487 fiz1 = _mm256_add_ps(fiz1,tz);
489 fjx3 = _mm256_add_ps(fjx3,tx);
490 fjy3 = _mm256_add_ps(fjy3,ty);
491 fjz3 = _mm256_add_ps(fjz3,tz);
493 /**************************
494 * CALCULATE INTERACTIONS *
495 **************************/
497 /* REACTION-FIELD ELECTROSTATICS */
498 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
499 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velecsum = _mm256_add_ps(velecsum,velec);
506 /* Calculate temporary vectorial force */
507 tx = _mm256_mul_ps(fscal,dx21);
508 ty = _mm256_mul_ps(fscal,dy21);
509 tz = _mm256_mul_ps(fscal,dz21);
511 /* Update vectorial force */
512 fix2 = _mm256_add_ps(fix2,tx);
513 fiy2 = _mm256_add_ps(fiy2,ty);
514 fiz2 = _mm256_add_ps(fiz2,tz);
516 fjx1 = _mm256_add_ps(fjx1,tx);
517 fjy1 = _mm256_add_ps(fjy1,ty);
518 fjz1 = _mm256_add_ps(fjz1,tz);
520 /**************************
521 * CALCULATE INTERACTIONS *
522 **************************/
524 /* REACTION-FIELD ELECTROSTATICS */
525 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
526 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
528 /* Update potential sum for this i atom from the interaction with this j atom. */
529 velecsum = _mm256_add_ps(velecsum,velec);
533 /* Calculate temporary vectorial force */
534 tx = _mm256_mul_ps(fscal,dx22);
535 ty = _mm256_mul_ps(fscal,dy22);
536 tz = _mm256_mul_ps(fscal,dz22);
538 /* Update vectorial force */
539 fix2 = _mm256_add_ps(fix2,tx);
540 fiy2 = _mm256_add_ps(fiy2,ty);
541 fiz2 = _mm256_add_ps(fiz2,tz);
543 fjx2 = _mm256_add_ps(fjx2,tx);
544 fjy2 = _mm256_add_ps(fjy2,ty);
545 fjz2 = _mm256_add_ps(fjz2,tz);
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
553 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velecsum = _mm256_add_ps(velecsum,velec);
560 /* Calculate temporary vectorial force */
561 tx = _mm256_mul_ps(fscal,dx23);
562 ty = _mm256_mul_ps(fscal,dy23);
563 tz = _mm256_mul_ps(fscal,dz23);
565 /* Update vectorial force */
566 fix2 = _mm256_add_ps(fix2,tx);
567 fiy2 = _mm256_add_ps(fiy2,ty);
568 fiz2 = _mm256_add_ps(fiz2,tz);
570 fjx3 = _mm256_add_ps(fjx3,tx);
571 fjy3 = _mm256_add_ps(fjy3,ty);
572 fjz3 = _mm256_add_ps(fjz3,tz);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 /* REACTION-FIELD ELECTROSTATICS */
579 velec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
580 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velecsum = _mm256_add_ps(velecsum,velec);
587 /* Calculate temporary vectorial force */
588 tx = _mm256_mul_ps(fscal,dx31);
589 ty = _mm256_mul_ps(fscal,dy31);
590 tz = _mm256_mul_ps(fscal,dz31);
592 /* Update vectorial force */
593 fix3 = _mm256_add_ps(fix3,tx);
594 fiy3 = _mm256_add_ps(fiy3,ty);
595 fiz3 = _mm256_add_ps(fiz3,tz);
597 fjx1 = _mm256_add_ps(fjx1,tx);
598 fjy1 = _mm256_add_ps(fjy1,ty);
599 fjz1 = _mm256_add_ps(fjz1,tz);
601 /**************************
602 * CALCULATE INTERACTIONS *
603 **************************/
605 /* REACTION-FIELD ELECTROSTATICS */
606 velec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
607 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
609 /* Update potential sum for this i atom from the interaction with this j atom. */
610 velecsum = _mm256_add_ps(velecsum,velec);
614 /* Calculate temporary vectorial force */
615 tx = _mm256_mul_ps(fscal,dx32);
616 ty = _mm256_mul_ps(fscal,dy32);
617 tz = _mm256_mul_ps(fscal,dz32);
619 /* Update vectorial force */
620 fix3 = _mm256_add_ps(fix3,tx);
621 fiy3 = _mm256_add_ps(fiy3,ty);
622 fiz3 = _mm256_add_ps(fiz3,tz);
624 fjx2 = _mm256_add_ps(fjx2,tx);
625 fjy2 = _mm256_add_ps(fjy2,ty);
626 fjz2 = _mm256_add_ps(fjz2,tz);
628 /**************************
629 * CALCULATE INTERACTIONS *
630 **************************/
632 /* REACTION-FIELD ELECTROSTATICS */
633 velec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
634 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
636 /* Update potential sum for this i atom from the interaction with this j atom. */
637 velecsum = _mm256_add_ps(velecsum,velec);
641 /* Calculate temporary vectorial force */
642 tx = _mm256_mul_ps(fscal,dx33);
643 ty = _mm256_mul_ps(fscal,dy33);
644 tz = _mm256_mul_ps(fscal,dz33);
646 /* Update vectorial force */
647 fix3 = _mm256_add_ps(fix3,tx);
648 fiy3 = _mm256_add_ps(fiy3,ty);
649 fiz3 = _mm256_add_ps(fiz3,tz);
651 fjx3 = _mm256_add_ps(fjx3,tx);
652 fjy3 = _mm256_add_ps(fjy3,ty);
653 fjz3 = _mm256_add_ps(fjz3,tz);
655 fjptrA = f+j_coord_offsetA;
656 fjptrB = f+j_coord_offsetB;
657 fjptrC = f+j_coord_offsetC;
658 fjptrD = f+j_coord_offsetD;
659 fjptrE = f+j_coord_offsetE;
660 fjptrF = f+j_coord_offsetF;
661 fjptrG = f+j_coord_offsetG;
662 fjptrH = f+j_coord_offsetH;
664 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
665 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
666 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
668 /* Inner loop uses 347 flops */
674 /* Get j neighbor index, and coordinate index */
675 jnrlistA = jjnr[jidx];
676 jnrlistB = jjnr[jidx+1];
677 jnrlistC = jjnr[jidx+2];
678 jnrlistD = jjnr[jidx+3];
679 jnrlistE = jjnr[jidx+4];
680 jnrlistF = jjnr[jidx+5];
681 jnrlistG = jjnr[jidx+6];
682 jnrlistH = jjnr[jidx+7];
683 /* Sign of each element will be negative for non-real atoms.
684 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
685 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
687 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
688 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
690 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
691 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
692 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
693 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
694 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
695 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
696 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
697 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
698 j_coord_offsetA = DIM*jnrA;
699 j_coord_offsetB = DIM*jnrB;
700 j_coord_offsetC = DIM*jnrC;
701 j_coord_offsetD = DIM*jnrD;
702 j_coord_offsetE = DIM*jnrE;
703 j_coord_offsetF = DIM*jnrF;
704 j_coord_offsetG = DIM*jnrG;
705 j_coord_offsetH = DIM*jnrH;
707 /* load j atom coordinates */
708 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
709 x+j_coord_offsetC,x+j_coord_offsetD,
710 x+j_coord_offsetE,x+j_coord_offsetF,
711 x+j_coord_offsetG,x+j_coord_offsetH,
712 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
713 &jy2,&jz2,&jx3,&jy3,&jz3);
715 /* Calculate displacement vector */
716 dx00 = _mm256_sub_ps(ix0,jx0);
717 dy00 = _mm256_sub_ps(iy0,jy0);
718 dz00 = _mm256_sub_ps(iz0,jz0);
719 dx11 = _mm256_sub_ps(ix1,jx1);
720 dy11 = _mm256_sub_ps(iy1,jy1);
721 dz11 = _mm256_sub_ps(iz1,jz1);
722 dx12 = _mm256_sub_ps(ix1,jx2);
723 dy12 = _mm256_sub_ps(iy1,jy2);
724 dz12 = _mm256_sub_ps(iz1,jz2);
725 dx13 = _mm256_sub_ps(ix1,jx3);
726 dy13 = _mm256_sub_ps(iy1,jy3);
727 dz13 = _mm256_sub_ps(iz1,jz3);
728 dx21 = _mm256_sub_ps(ix2,jx1);
729 dy21 = _mm256_sub_ps(iy2,jy1);
730 dz21 = _mm256_sub_ps(iz2,jz1);
731 dx22 = _mm256_sub_ps(ix2,jx2);
732 dy22 = _mm256_sub_ps(iy2,jy2);
733 dz22 = _mm256_sub_ps(iz2,jz2);
734 dx23 = _mm256_sub_ps(ix2,jx3);
735 dy23 = _mm256_sub_ps(iy2,jy3);
736 dz23 = _mm256_sub_ps(iz2,jz3);
737 dx31 = _mm256_sub_ps(ix3,jx1);
738 dy31 = _mm256_sub_ps(iy3,jy1);
739 dz31 = _mm256_sub_ps(iz3,jz1);
740 dx32 = _mm256_sub_ps(ix3,jx2);
741 dy32 = _mm256_sub_ps(iy3,jy2);
742 dz32 = _mm256_sub_ps(iz3,jz2);
743 dx33 = _mm256_sub_ps(ix3,jx3);
744 dy33 = _mm256_sub_ps(iy3,jy3);
745 dz33 = _mm256_sub_ps(iz3,jz3);
747 /* Calculate squared distance and things based on it */
748 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
749 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
750 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
751 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
752 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
753 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
754 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
755 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
756 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
757 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
759 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
760 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
761 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
762 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
763 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
764 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
765 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
766 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
767 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
768 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
770 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
771 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
772 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
773 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
774 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
775 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
776 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
777 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
778 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
780 fjx0 = _mm256_setzero_ps();
781 fjy0 = _mm256_setzero_ps();
782 fjz0 = _mm256_setzero_ps();
783 fjx1 = _mm256_setzero_ps();
784 fjy1 = _mm256_setzero_ps();
785 fjz1 = _mm256_setzero_ps();
786 fjx2 = _mm256_setzero_ps();
787 fjy2 = _mm256_setzero_ps();
788 fjz2 = _mm256_setzero_ps();
789 fjx3 = _mm256_setzero_ps();
790 fjy3 = _mm256_setzero_ps();
791 fjz3 = _mm256_setzero_ps();
793 /**************************
794 * CALCULATE INTERACTIONS *
795 **************************/
797 r00 = _mm256_mul_ps(rsq00,rinv00);
798 r00 = _mm256_andnot_ps(dummy_mask,r00);
800 /* Calculate table index by multiplying r with table scale and truncate to integer */
801 rt = _mm256_mul_ps(r00,vftabscale);
802 vfitab = _mm256_cvttps_epi32(rt);
803 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
804 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
805 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
806 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
807 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
808 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
810 /* CUBIC SPLINE TABLE DISPERSION */
811 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
812 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
813 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
814 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
815 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
816 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
817 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
818 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
819 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
820 Heps = _mm256_mul_ps(vfeps,H);
821 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
822 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
823 vvdw6 = _mm256_mul_ps(c6_00,VV);
824 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
825 fvdw6 = _mm256_mul_ps(c6_00,FF);
827 /* CUBIC SPLINE TABLE REPULSION */
828 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
829 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
830 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
831 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
832 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
833 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
834 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
835 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
836 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
837 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
838 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
839 Heps = _mm256_mul_ps(vfeps,H);
840 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
841 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
842 vvdw12 = _mm256_mul_ps(c12_00,VV);
843 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
844 fvdw12 = _mm256_mul_ps(c12_00,FF);
845 vvdw = _mm256_add_ps(vvdw12,vvdw6);
846 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
848 /* Update potential sum for this i atom from the interaction with this j atom. */
849 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
850 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
854 fscal = _mm256_andnot_ps(dummy_mask,fscal);
856 /* Calculate temporary vectorial force */
857 tx = _mm256_mul_ps(fscal,dx00);
858 ty = _mm256_mul_ps(fscal,dy00);
859 tz = _mm256_mul_ps(fscal,dz00);
861 /* Update vectorial force */
862 fix0 = _mm256_add_ps(fix0,tx);
863 fiy0 = _mm256_add_ps(fiy0,ty);
864 fiz0 = _mm256_add_ps(fiz0,tz);
866 fjx0 = _mm256_add_ps(fjx0,tx);
867 fjy0 = _mm256_add_ps(fjy0,ty);
868 fjz0 = _mm256_add_ps(fjz0,tz);
870 /**************************
871 * CALCULATE INTERACTIONS *
872 **************************/
874 /* REACTION-FIELD ELECTROSTATICS */
875 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
876 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
878 /* Update potential sum for this i atom from the interaction with this j atom. */
879 velec = _mm256_andnot_ps(dummy_mask,velec);
880 velecsum = _mm256_add_ps(velecsum,velec);
884 fscal = _mm256_andnot_ps(dummy_mask,fscal);
886 /* Calculate temporary vectorial force */
887 tx = _mm256_mul_ps(fscal,dx11);
888 ty = _mm256_mul_ps(fscal,dy11);
889 tz = _mm256_mul_ps(fscal,dz11);
891 /* Update vectorial force */
892 fix1 = _mm256_add_ps(fix1,tx);
893 fiy1 = _mm256_add_ps(fiy1,ty);
894 fiz1 = _mm256_add_ps(fiz1,tz);
896 fjx1 = _mm256_add_ps(fjx1,tx);
897 fjy1 = _mm256_add_ps(fjy1,ty);
898 fjz1 = _mm256_add_ps(fjz1,tz);
900 /**************************
901 * CALCULATE INTERACTIONS *
902 **************************/
904 /* REACTION-FIELD ELECTROSTATICS */
905 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
906 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
908 /* Update potential sum for this i atom from the interaction with this j atom. */
909 velec = _mm256_andnot_ps(dummy_mask,velec);
910 velecsum = _mm256_add_ps(velecsum,velec);
914 fscal = _mm256_andnot_ps(dummy_mask,fscal);
916 /* Calculate temporary vectorial force */
917 tx = _mm256_mul_ps(fscal,dx12);
918 ty = _mm256_mul_ps(fscal,dy12);
919 tz = _mm256_mul_ps(fscal,dz12);
921 /* Update vectorial force */
922 fix1 = _mm256_add_ps(fix1,tx);
923 fiy1 = _mm256_add_ps(fiy1,ty);
924 fiz1 = _mm256_add_ps(fiz1,tz);
926 fjx2 = _mm256_add_ps(fjx2,tx);
927 fjy2 = _mm256_add_ps(fjy2,ty);
928 fjz2 = _mm256_add_ps(fjz2,tz);
930 /**************************
931 * CALCULATE INTERACTIONS *
932 **************************/
934 /* REACTION-FIELD ELECTROSTATICS */
935 velec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
936 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
938 /* Update potential sum for this i atom from the interaction with this j atom. */
939 velec = _mm256_andnot_ps(dummy_mask,velec);
940 velecsum = _mm256_add_ps(velecsum,velec);
944 fscal = _mm256_andnot_ps(dummy_mask,fscal);
946 /* Calculate temporary vectorial force */
947 tx = _mm256_mul_ps(fscal,dx13);
948 ty = _mm256_mul_ps(fscal,dy13);
949 tz = _mm256_mul_ps(fscal,dz13);
951 /* Update vectorial force */
952 fix1 = _mm256_add_ps(fix1,tx);
953 fiy1 = _mm256_add_ps(fiy1,ty);
954 fiz1 = _mm256_add_ps(fiz1,tz);
956 fjx3 = _mm256_add_ps(fjx3,tx);
957 fjy3 = _mm256_add_ps(fjy3,ty);
958 fjz3 = _mm256_add_ps(fjz3,tz);
960 /**************************
961 * CALCULATE INTERACTIONS *
962 **************************/
964 /* REACTION-FIELD ELECTROSTATICS */
965 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
966 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
968 /* Update potential sum for this i atom from the interaction with this j atom. */
969 velec = _mm256_andnot_ps(dummy_mask,velec);
970 velecsum = _mm256_add_ps(velecsum,velec);
974 fscal = _mm256_andnot_ps(dummy_mask,fscal);
976 /* Calculate temporary vectorial force */
977 tx = _mm256_mul_ps(fscal,dx21);
978 ty = _mm256_mul_ps(fscal,dy21);
979 tz = _mm256_mul_ps(fscal,dz21);
981 /* Update vectorial force */
982 fix2 = _mm256_add_ps(fix2,tx);
983 fiy2 = _mm256_add_ps(fiy2,ty);
984 fiz2 = _mm256_add_ps(fiz2,tz);
986 fjx1 = _mm256_add_ps(fjx1,tx);
987 fjy1 = _mm256_add_ps(fjy1,ty);
988 fjz1 = _mm256_add_ps(fjz1,tz);
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
994 /* REACTION-FIELD ELECTROSTATICS */
995 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
996 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
998 /* Update potential sum for this i atom from the interaction with this j atom. */
999 velec = _mm256_andnot_ps(dummy_mask,velec);
1000 velecsum = _mm256_add_ps(velecsum,velec);
1004 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1006 /* Calculate temporary vectorial force */
1007 tx = _mm256_mul_ps(fscal,dx22);
1008 ty = _mm256_mul_ps(fscal,dy22);
1009 tz = _mm256_mul_ps(fscal,dz22);
1011 /* Update vectorial force */
1012 fix2 = _mm256_add_ps(fix2,tx);
1013 fiy2 = _mm256_add_ps(fiy2,ty);
1014 fiz2 = _mm256_add_ps(fiz2,tz);
1016 fjx2 = _mm256_add_ps(fjx2,tx);
1017 fjy2 = _mm256_add_ps(fjy2,ty);
1018 fjz2 = _mm256_add_ps(fjz2,tz);
1020 /**************************
1021 * CALCULATE INTERACTIONS *
1022 **************************/
1024 /* REACTION-FIELD ELECTROSTATICS */
1025 velec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
1026 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1028 /* Update potential sum for this i atom from the interaction with this j atom. */
1029 velec = _mm256_andnot_ps(dummy_mask,velec);
1030 velecsum = _mm256_add_ps(velecsum,velec);
1034 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1036 /* Calculate temporary vectorial force */
1037 tx = _mm256_mul_ps(fscal,dx23);
1038 ty = _mm256_mul_ps(fscal,dy23);
1039 tz = _mm256_mul_ps(fscal,dz23);
1041 /* Update vectorial force */
1042 fix2 = _mm256_add_ps(fix2,tx);
1043 fiy2 = _mm256_add_ps(fiy2,ty);
1044 fiz2 = _mm256_add_ps(fiz2,tz);
1046 fjx3 = _mm256_add_ps(fjx3,tx);
1047 fjy3 = _mm256_add_ps(fjy3,ty);
1048 fjz3 = _mm256_add_ps(fjz3,tz);
1050 /**************************
1051 * CALCULATE INTERACTIONS *
1052 **************************/
1054 /* REACTION-FIELD ELECTROSTATICS */
1055 velec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
1056 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _mm256_andnot_ps(dummy_mask,velec);
1060 velecsum = _mm256_add_ps(velecsum,velec);
1064 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1066 /* Calculate temporary vectorial force */
1067 tx = _mm256_mul_ps(fscal,dx31);
1068 ty = _mm256_mul_ps(fscal,dy31);
1069 tz = _mm256_mul_ps(fscal,dz31);
1071 /* Update vectorial force */
1072 fix3 = _mm256_add_ps(fix3,tx);
1073 fiy3 = _mm256_add_ps(fiy3,ty);
1074 fiz3 = _mm256_add_ps(fiz3,tz);
1076 fjx1 = _mm256_add_ps(fjx1,tx);
1077 fjy1 = _mm256_add_ps(fjy1,ty);
1078 fjz1 = _mm256_add_ps(fjz1,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 /* REACTION-FIELD ELECTROSTATICS */
1085 velec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
1086 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1088 /* Update potential sum for this i atom from the interaction with this j atom. */
1089 velec = _mm256_andnot_ps(dummy_mask,velec);
1090 velecsum = _mm256_add_ps(velecsum,velec);
1094 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1096 /* Calculate temporary vectorial force */
1097 tx = _mm256_mul_ps(fscal,dx32);
1098 ty = _mm256_mul_ps(fscal,dy32);
1099 tz = _mm256_mul_ps(fscal,dz32);
1101 /* Update vectorial force */
1102 fix3 = _mm256_add_ps(fix3,tx);
1103 fiy3 = _mm256_add_ps(fiy3,ty);
1104 fiz3 = _mm256_add_ps(fiz3,tz);
1106 fjx2 = _mm256_add_ps(fjx2,tx);
1107 fjy2 = _mm256_add_ps(fjy2,ty);
1108 fjz2 = _mm256_add_ps(fjz2,tz);
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 /* REACTION-FIELD ELECTROSTATICS */
1115 velec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1116 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1118 /* Update potential sum for this i atom from the interaction with this j atom. */
1119 velec = _mm256_andnot_ps(dummy_mask,velec);
1120 velecsum = _mm256_add_ps(velecsum,velec);
1124 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1126 /* Calculate temporary vectorial force */
1127 tx = _mm256_mul_ps(fscal,dx33);
1128 ty = _mm256_mul_ps(fscal,dy33);
1129 tz = _mm256_mul_ps(fscal,dz33);
1131 /* Update vectorial force */
1132 fix3 = _mm256_add_ps(fix3,tx);
1133 fiy3 = _mm256_add_ps(fiy3,ty);
1134 fiz3 = _mm256_add_ps(fiz3,tz);
1136 fjx3 = _mm256_add_ps(fjx3,tx);
1137 fjy3 = _mm256_add_ps(fjy3,ty);
1138 fjz3 = _mm256_add_ps(fjz3,tz);
1140 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1141 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1142 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1143 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1144 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1145 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1146 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1147 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1149 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1150 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1151 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1153 /* Inner loop uses 348 flops */
1156 /* End of innermost loop */
1158 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1159 f+i_coord_offset,fshift+i_shift_offset);
1162 /* Update potential energies */
1163 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1164 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1166 /* Increment number of inner iterations */
1167 inneriter += j_index_end - j_index_start;
1169 /* Outer loop uses 26 flops */
1172 /* Increment number of outer iterations */
1175 /* Update outer/inner flops */
1177 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*348);
1180 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_256_single
1181 * Electrostatics interaction: ReactionField
1182 * VdW interaction: CubicSplineTable
1183 * Geometry: Water4-Water4
1184 * Calculate force/pot: Force
1187 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_256_single
1188 (t_nblist * gmx_restrict nlist,
1189 rvec * gmx_restrict xx,
1190 rvec * gmx_restrict ff,
1191 t_forcerec * gmx_restrict fr,
1192 t_mdatoms * gmx_restrict mdatoms,
1193 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1194 t_nrnb * gmx_restrict nrnb)
1196 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1197 * just 0 for non-waters.
1198 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1199 * jnr indices corresponding to data put in the four positions in the SIMD register.
1201 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1202 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1203 int jnrA,jnrB,jnrC,jnrD;
1204 int jnrE,jnrF,jnrG,jnrH;
1205 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1206 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1207 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1208 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1209 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1210 real rcutoff_scalar;
1211 real *shiftvec,*fshift,*x,*f;
1212 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1213 real scratch[4*DIM];
1214 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1215 real * vdwioffsetptr0;
1216 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1217 real * vdwioffsetptr1;
1218 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1219 real * vdwioffsetptr2;
1220 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1221 real * vdwioffsetptr3;
1222 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1223 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1224 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1225 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1226 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1227 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1228 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1229 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1230 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1231 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1232 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1233 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1234 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1235 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1236 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1237 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1238 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1239 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1240 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1241 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1244 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1247 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1248 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1250 __m128i vfitab_lo,vfitab_hi;
1251 __m128i ifour = _mm_set1_epi32(4);
1252 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1254 __m256 dummy_mask,cutoff_mask;
1255 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1256 __m256 one = _mm256_set1_ps(1.0);
1257 __m256 two = _mm256_set1_ps(2.0);
1263 jindex = nlist->jindex;
1265 shiftidx = nlist->shift;
1267 shiftvec = fr->shift_vec[0];
1268 fshift = fr->fshift[0];
1269 facel = _mm256_set1_ps(fr->epsfac);
1270 charge = mdatoms->chargeA;
1271 krf = _mm256_set1_ps(fr->ic->k_rf);
1272 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
1273 crf = _mm256_set1_ps(fr->ic->c_rf);
1274 nvdwtype = fr->ntype;
1275 vdwparam = fr->nbfp;
1276 vdwtype = mdatoms->typeA;
1278 vftab = kernel_data->table_vdw->data;
1279 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
1281 /* Setup water-specific parameters */
1282 inr = nlist->iinr[0];
1283 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1284 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1285 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1286 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1288 jq1 = _mm256_set1_ps(charge[inr+1]);
1289 jq2 = _mm256_set1_ps(charge[inr+2]);
1290 jq3 = _mm256_set1_ps(charge[inr+3]);
1291 vdwjidx0A = 2*vdwtype[inr+0];
1292 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1293 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1294 qq11 = _mm256_mul_ps(iq1,jq1);
1295 qq12 = _mm256_mul_ps(iq1,jq2);
1296 qq13 = _mm256_mul_ps(iq1,jq3);
1297 qq21 = _mm256_mul_ps(iq2,jq1);
1298 qq22 = _mm256_mul_ps(iq2,jq2);
1299 qq23 = _mm256_mul_ps(iq2,jq3);
1300 qq31 = _mm256_mul_ps(iq3,jq1);
1301 qq32 = _mm256_mul_ps(iq3,jq2);
1302 qq33 = _mm256_mul_ps(iq3,jq3);
1304 /* Avoid stupid compiler warnings */
1305 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1306 j_coord_offsetA = 0;
1307 j_coord_offsetB = 0;
1308 j_coord_offsetC = 0;
1309 j_coord_offsetD = 0;
1310 j_coord_offsetE = 0;
1311 j_coord_offsetF = 0;
1312 j_coord_offsetG = 0;
1313 j_coord_offsetH = 0;
1318 for(iidx=0;iidx<4*DIM;iidx++)
1320 scratch[iidx] = 0.0;
1323 /* Start outer loop over neighborlists */
1324 for(iidx=0; iidx<nri; iidx++)
1326 /* Load shift vector for this list */
1327 i_shift_offset = DIM*shiftidx[iidx];
1329 /* Load limits for loop over neighbors */
1330 j_index_start = jindex[iidx];
1331 j_index_end = jindex[iidx+1];
1333 /* Get outer coordinate index */
1335 i_coord_offset = DIM*inr;
1337 /* Load i particle coords and add shift vector */
1338 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1339 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1341 fix0 = _mm256_setzero_ps();
1342 fiy0 = _mm256_setzero_ps();
1343 fiz0 = _mm256_setzero_ps();
1344 fix1 = _mm256_setzero_ps();
1345 fiy1 = _mm256_setzero_ps();
1346 fiz1 = _mm256_setzero_ps();
1347 fix2 = _mm256_setzero_ps();
1348 fiy2 = _mm256_setzero_ps();
1349 fiz2 = _mm256_setzero_ps();
1350 fix3 = _mm256_setzero_ps();
1351 fiy3 = _mm256_setzero_ps();
1352 fiz3 = _mm256_setzero_ps();
1354 /* Start inner kernel loop */
1355 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1358 /* Get j neighbor index, and coordinate index */
1360 jnrB = jjnr[jidx+1];
1361 jnrC = jjnr[jidx+2];
1362 jnrD = jjnr[jidx+3];
1363 jnrE = jjnr[jidx+4];
1364 jnrF = jjnr[jidx+5];
1365 jnrG = jjnr[jidx+6];
1366 jnrH = jjnr[jidx+7];
1367 j_coord_offsetA = DIM*jnrA;
1368 j_coord_offsetB = DIM*jnrB;
1369 j_coord_offsetC = DIM*jnrC;
1370 j_coord_offsetD = DIM*jnrD;
1371 j_coord_offsetE = DIM*jnrE;
1372 j_coord_offsetF = DIM*jnrF;
1373 j_coord_offsetG = DIM*jnrG;
1374 j_coord_offsetH = DIM*jnrH;
1376 /* load j atom coordinates */
1377 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1378 x+j_coord_offsetC,x+j_coord_offsetD,
1379 x+j_coord_offsetE,x+j_coord_offsetF,
1380 x+j_coord_offsetG,x+j_coord_offsetH,
1381 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1382 &jy2,&jz2,&jx3,&jy3,&jz3);
1384 /* Calculate displacement vector */
1385 dx00 = _mm256_sub_ps(ix0,jx0);
1386 dy00 = _mm256_sub_ps(iy0,jy0);
1387 dz00 = _mm256_sub_ps(iz0,jz0);
1388 dx11 = _mm256_sub_ps(ix1,jx1);
1389 dy11 = _mm256_sub_ps(iy1,jy1);
1390 dz11 = _mm256_sub_ps(iz1,jz1);
1391 dx12 = _mm256_sub_ps(ix1,jx2);
1392 dy12 = _mm256_sub_ps(iy1,jy2);
1393 dz12 = _mm256_sub_ps(iz1,jz2);
1394 dx13 = _mm256_sub_ps(ix1,jx3);
1395 dy13 = _mm256_sub_ps(iy1,jy3);
1396 dz13 = _mm256_sub_ps(iz1,jz3);
1397 dx21 = _mm256_sub_ps(ix2,jx1);
1398 dy21 = _mm256_sub_ps(iy2,jy1);
1399 dz21 = _mm256_sub_ps(iz2,jz1);
1400 dx22 = _mm256_sub_ps(ix2,jx2);
1401 dy22 = _mm256_sub_ps(iy2,jy2);
1402 dz22 = _mm256_sub_ps(iz2,jz2);
1403 dx23 = _mm256_sub_ps(ix2,jx3);
1404 dy23 = _mm256_sub_ps(iy2,jy3);
1405 dz23 = _mm256_sub_ps(iz2,jz3);
1406 dx31 = _mm256_sub_ps(ix3,jx1);
1407 dy31 = _mm256_sub_ps(iy3,jy1);
1408 dz31 = _mm256_sub_ps(iz3,jz1);
1409 dx32 = _mm256_sub_ps(ix3,jx2);
1410 dy32 = _mm256_sub_ps(iy3,jy2);
1411 dz32 = _mm256_sub_ps(iz3,jz2);
1412 dx33 = _mm256_sub_ps(ix3,jx3);
1413 dy33 = _mm256_sub_ps(iy3,jy3);
1414 dz33 = _mm256_sub_ps(iz3,jz3);
1416 /* Calculate squared distance and things based on it */
1417 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1418 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1419 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1420 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1421 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1422 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1423 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1424 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1425 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1426 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1428 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1429 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1430 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1431 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1432 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1433 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1434 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1435 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1436 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1437 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1439 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1440 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1441 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1442 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1443 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1444 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1445 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1446 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1447 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1449 fjx0 = _mm256_setzero_ps();
1450 fjy0 = _mm256_setzero_ps();
1451 fjz0 = _mm256_setzero_ps();
1452 fjx1 = _mm256_setzero_ps();
1453 fjy1 = _mm256_setzero_ps();
1454 fjz1 = _mm256_setzero_ps();
1455 fjx2 = _mm256_setzero_ps();
1456 fjy2 = _mm256_setzero_ps();
1457 fjz2 = _mm256_setzero_ps();
1458 fjx3 = _mm256_setzero_ps();
1459 fjy3 = _mm256_setzero_ps();
1460 fjz3 = _mm256_setzero_ps();
1462 /**************************
1463 * CALCULATE INTERACTIONS *
1464 **************************/
1466 r00 = _mm256_mul_ps(rsq00,rinv00);
1468 /* Calculate table index by multiplying r with table scale and truncate to integer */
1469 rt = _mm256_mul_ps(r00,vftabscale);
1470 vfitab = _mm256_cvttps_epi32(rt);
1471 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1472 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1473 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1474 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1475 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1476 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1478 /* CUBIC SPLINE TABLE DISPERSION */
1479 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1480 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1481 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1482 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1483 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1484 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1485 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1486 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1487 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1488 Heps = _mm256_mul_ps(vfeps,H);
1489 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1490 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1491 fvdw6 = _mm256_mul_ps(c6_00,FF);
1493 /* CUBIC SPLINE TABLE REPULSION */
1494 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1495 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1496 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1497 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1498 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1499 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1500 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1501 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1502 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1503 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1504 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1505 Heps = _mm256_mul_ps(vfeps,H);
1506 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1507 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1508 fvdw12 = _mm256_mul_ps(c12_00,FF);
1509 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1513 /* Calculate temporary vectorial force */
1514 tx = _mm256_mul_ps(fscal,dx00);
1515 ty = _mm256_mul_ps(fscal,dy00);
1516 tz = _mm256_mul_ps(fscal,dz00);
1518 /* Update vectorial force */
1519 fix0 = _mm256_add_ps(fix0,tx);
1520 fiy0 = _mm256_add_ps(fiy0,ty);
1521 fiz0 = _mm256_add_ps(fiz0,tz);
1523 fjx0 = _mm256_add_ps(fjx0,tx);
1524 fjy0 = _mm256_add_ps(fjy0,ty);
1525 fjz0 = _mm256_add_ps(fjz0,tz);
1527 /**************************
1528 * CALCULATE INTERACTIONS *
1529 **************************/
1531 /* REACTION-FIELD ELECTROSTATICS */
1532 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1536 /* Calculate temporary vectorial force */
1537 tx = _mm256_mul_ps(fscal,dx11);
1538 ty = _mm256_mul_ps(fscal,dy11);
1539 tz = _mm256_mul_ps(fscal,dz11);
1541 /* Update vectorial force */
1542 fix1 = _mm256_add_ps(fix1,tx);
1543 fiy1 = _mm256_add_ps(fiy1,ty);
1544 fiz1 = _mm256_add_ps(fiz1,tz);
1546 fjx1 = _mm256_add_ps(fjx1,tx);
1547 fjy1 = _mm256_add_ps(fjy1,ty);
1548 fjz1 = _mm256_add_ps(fjz1,tz);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 /* REACTION-FIELD ELECTROSTATICS */
1555 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1559 /* Calculate temporary vectorial force */
1560 tx = _mm256_mul_ps(fscal,dx12);
1561 ty = _mm256_mul_ps(fscal,dy12);
1562 tz = _mm256_mul_ps(fscal,dz12);
1564 /* Update vectorial force */
1565 fix1 = _mm256_add_ps(fix1,tx);
1566 fiy1 = _mm256_add_ps(fiy1,ty);
1567 fiz1 = _mm256_add_ps(fiz1,tz);
1569 fjx2 = _mm256_add_ps(fjx2,tx);
1570 fjy2 = _mm256_add_ps(fjy2,ty);
1571 fjz2 = _mm256_add_ps(fjz2,tz);
1573 /**************************
1574 * CALCULATE INTERACTIONS *
1575 **************************/
1577 /* REACTION-FIELD ELECTROSTATICS */
1578 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1582 /* Calculate temporary vectorial force */
1583 tx = _mm256_mul_ps(fscal,dx13);
1584 ty = _mm256_mul_ps(fscal,dy13);
1585 tz = _mm256_mul_ps(fscal,dz13);
1587 /* Update vectorial force */
1588 fix1 = _mm256_add_ps(fix1,tx);
1589 fiy1 = _mm256_add_ps(fiy1,ty);
1590 fiz1 = _mm256_add_ps(fiz1,tz);
1592 fjx3 = _mm256_add_ps(fjx3,tx);
1593 fjy3 = _mm256_add_ps(fjy3,ty);
1594 fjz3 = _mm256_add_ps(fjz3,tz);
1596 /**************************
1597 * CALCULATE INTERACTIONS *
1598 **************************/
1600 /* REACTION-FIELD ELECTROSTATICS */
1601 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1605 /* Calculate temporary vectorial force */
1606 tx = _mm256_mul_ps(fscal,dx21);
1607 ty = _mm256_mul_ps(fscal,dy21);
1608 tz = _mm256_mul_ps(fscal,dz21);
1610 /* Update vectorial force */
1611 fix2 = _mm256_add_ps(fix2,tx);
1612 fiy2 = _mm256_add_ps(fiy2,ty);
1613 fiz2 = _mm256_add_ps(fiz2,tz);
1615 fjx1 = _mm256_add_ps(fjx1,tx);
1616 fjy1 = _mm256_add_ps(fjy1,ty);
1617 fjz1 = _mm256_add_ps(fjz1,tz);
1619 /**************************
1620 * CALCULATE INTERACTIONS *
1621 **************************/
1623 /* REACTION-FIELD ELECTROSTATICS */
1624 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1628 /* Calculate temporary vectorial force */
1629 tx = _mm256_mul_ps(fscal,dx22);
1630 ty = _mm256_mul_ps(fscal,dy22);
1631 tz = _mm256_mul_ps(fscal,dz22);
1633 /* Update vectorial force */
1634 fix2 = _mm256_add_ps(fix2,tx);
1635 fiy2 = _mm256_add_ps(fiy2,ty);
1636 fiz2 = _mm256_add_ps(fiz2,tz);
1638 fjx2 = _mm256_add_ps(fjx2,tx);
1639 fjy2 = _mm256_add_ps(fjy2,ty);
1640 fjz2 = _mm256_add_ps(fjz2,tz);
1642 /**************************
1643 * CALCULATE INTERACTIONS *
1644 **************************/
1646 /* REACTION-FIELD ELECTROSTATICS */
1647 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1651 /* Calculate temporary vectorial force */
1652 tx = _mm256_mul_ps(fscal,dx23);
1653 ty = _mm256_mul_ps(fscal,dy23);
1654 tz = _mm256_mul_ps(fscal,dz23);
1656 /* Update vectorial force */
1657 fix2 = _mm256_add_ps(fix2,tx);
1658 fiy2 = _mm256_add_ps(fiy2,ty);
1659 fiz2 = _mm256_add_ps(fiz2,tz);
1661 fjx3 = _mm256_add_ps(fjx3,tx);
1662 fjy3 = _mm256_add_ps(fjy3,ty);
1663 fjz3 = _mm256_add_ps(fjz3,tz);
1665 /**************************
1666 * CALCULATE INTERACTIONS *
1667 **************************/
1669 /* REACTION-FIELD ELECTROSTATICS */
1670 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1674 /* Calculate temporary vectorial force */
1675 tx = _mm256_mul_ps(fscal,dx31);
1676 ty = _mm256_mul_ps(fscal,dy31);
1677 tz = _mm256_mul_ps(fscal,dz31);
1679 /* Update vectorial force */
1680 fix3 = _mm256_add_ps(fix3,tx);
1681 fiy3 = _mm256_add_ps(fiy3,ty);
1682 fiz3 = _mm256_add_ps(fiz3,tz);
1684 fjx1 = _mm256_add_ps(fjx1,tx);
1685 fjy1 = _mm256_add_ps(fjy1,ty);
1686 fjz1 = _mm256_add_ps(fjz1,tz);
1688 /**************************
1689 * CALCULATE INTERACTIONS *
1690 **************************/
1692 /* REACTION-FIELD ELECTROSTATICS */
1693 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1697 /* Calculate temporary vectorial force */
1698 tx = _mm256_mul_ps(fscal,dx32);
1699 ty = _mm256_mul_ps(fscal,dy32);
1700 tz = _mm256_mul_ps(fscal,dz32);
1702 /* Update vectorial force */
1703 fix3 = _mm256_add_ps(fix3,tx);
1704 fiy3 = _mm256_add_ps(fiy3,ty);
1705 fiz3 = _mm256_add_ps(fiz3,tz);
1707 fjx2 = _mm256_add_ps(fjx2,tx);
1708 fjy2 = _mm256_add_ps(fjy2,ty);
1709 fjz2 = _mm256_add_ps(fjz2,tz);
1711 /**************************
1712 * CALCULATE INTERACTIONS *
1713 **************************/
1715 /* REACTION-FIELD ELECTROSTATICS */
1716 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1720 /* Calculate temporary vectorial force */
1721 tx = _mm256_mul_ps(fscal,dx33);
1722 ty = _mm256_mul_ps(fscal,dy33);
1723 tz = _mm256_mul_ps(fscal,dz33);
1725 /* Update vectorial force */
1726 fix3 = _mm256_add_ps(fix3,tx);
1727 fiy3 = _mm256_add_ps(fiy3,ty);
1728 fiz3 = _mm256_add_ps(fiz3,tz);
1730 fjx3 = _mm256_add_ps(fjx3,tx);
1731 fjy3 = _mm256_add_ps(fjy3,ty);
1732 fjz3 = _mm256_add_ps(fjz3,tz);
1734 fjptrA = f+j_coord_offsetA;
1735 fjptrB = f+j_coord_offsetB;
1736 fjptrC = f+j_coord_offsetC;
1737 fjptrD = f+j_coord_offsetD;
1738 fjptrE = f+j_coord_offsetE;
1739 fjptrF = f+j_coord_offsetF;
1740 fjptrG = f+j_coord_offsetG;
1741 fjptrH = f+j_coord_offsetH;
1743 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1744 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1745 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1747 /* Inner loop uses 294 flops */
1750 if(jidx<j_index_end)
1753 /* Get j neighbor index, and coordinate index */
1754 jnrlistA = jjnr[jidx];
1755 jnrlistB = jjnr[jidx+1];
1756 jnrlistC = jjnr[jidx+2];
1757 jnrlistD = jjnr[jidx+3];
1758 jnrlistE = jjnr[jidx+4];
1759 jnrlistF = jjnr[jidx+5];
1760 jnrlistG = jjnr[jidx+6];
1761 jnrlistH = jjnr[jidx+7];
1762 /* Sign of each element will be negative for non-real atoms.
1763 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1764 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1766 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1767 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1769 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1770 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1771 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1772 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1773 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1774 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1775 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1776 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1777 j_coord_offsetA = DIM*jnrA;
1778 j_coord_offsetB = DIM*jnrB;
1779 j_coord_offsetC = DIM*jnrC;
1780 j_coord_offsetD = DIM*jnrD;
1781 j_coord_offsetE = DIM*jnrE;
1782 j_coord_offsetF = DIM*jnrF;
1783 j_coord_offsetG = DIM*jnrG;
1784 j_coord_offsetH = DIM*jnrH;
1786 /* load j atom coordinates */
1787 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1788 x+j_coord_offsetC,x+j_coord_offsetD,
1789 x+j_coord_offsetE,x+j_coord_offsetF,
1790 x+j_coord_offsetG,x+j_coord_offsetH,
1791 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1792 &jy2,&jz2,&jx3,&jy3,&jz3);
1794 /* Calculate displacement vector */
1795 dx00 = _mm256_sub_ps(ix0,jx0);
1796 dy00 = _mm256_sub_ps(iy0,jy0);
1797 dz00 = _mm256_sub_ps(iz0,jz0);
1798 dx11 = _mm256_sub_ps(ix1,jx1);
1799 dy11 = _mm256_sub_ps(iy1,jy1);
1800 dz11 = _mm256_sub_ps(iz1,jz1);
1801 dx12 = _mm256_sub_ps(ix1,jx2);
1802 dy12 = _mm256_sub_ps(iy1,jy2);
1803 dz12 = _mm256_sub_ps(iz1,jz2);
1804 dx13 = _mm256_sub_ps(ix1,jx3);
1805 dy13 = _mm256_sub_ps(iy1,jy3);
1806 dz13 = _mm256_sub_ps(iz1,jz3);
1807 dx21 = _mm256_sub_ps(ix2,jx1);
1808 dy21 = _mm256_sub_ps(iy2,jy1);
1809 dz21 = _mm256_sub_ps(iz2,jz1);
1810 dx22 = _mm256_sub_ps(ix2,jx2);
1811 dy22 = _mm256_sub_ps(iy2,jy2);
1812 dz22 = _mm256_sub_ps(iz2,jz2);
1813 dx23 = _mm256_sub_ps(ix2,jx3);
1814 dy23 = _mm256_sub_ps(iy2,jy3);
1815 dz23 = _mm256_sub_ps(iz2,jz3);
1816 dx31 = _mm256_sub_ps(ix3,jx1);
1817 dy31 = _mm256_sub_ps(iy3,jy1);
1818 dz31 = _mm256_sub_ps(iz3,jz1);
1819 dx32 = _mm256_sub_ps(ix3,jx2);
1820 dy32 = _mm256_sub_ps(iy3,jy2);
1821 dz32 = _mm256_sub_ps(iz3,jz2);
1822 dx33 = _mm256_sub_ps(ix3,jx3);
1823 dy33 = _mm256_sub_ps(iy3,jy3);
1824 dz33 = _mm256_sub_ps(iz3,jz3);
1826 /* Calculate squared distance and things based on it */
1827 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1828 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1829 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1830 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1831 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1832 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1833 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1834 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1835 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1836 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1838 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1839 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1840 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1841 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1842 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1843 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1844 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1845 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1846 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1847 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1849 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1850 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1851 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1852 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1853 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1854 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1855 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1856 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1857 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1859 fjx0 = _mm256_setzero_ps();
1860 fjy0 = _mm256_setzero_ps();
1861 fjz0 = _mm256_setzero_ps();
1862 fjx1 = _mm256_setzero_ps();
1863 fjy1 = _mm256_setzero_ps();
1864 fjz1 = _mm256_setzero_ps();
1865 fjx2 = _mm256_setzero_ps();
1866 fjy2 = _mm256_setzero_ps();
1867 fjz2 = _mm256_setzero_ps();
1868 fjx3 = _mm256_setzero_ps();
1869 fjy3 = _mm256_setzero_ps();
1870 fjz3 = _mm256_setzero_ps();
1872 /**************************
1873 * CALCULATE INTERACTIONS *
1874 **************************/
1876 r00 = _mm256_mul_ps(rsq00,rinv00);
1877 r00 = _mm256_andnot_ps(dummy_mask,r00);
1879 /* Calculate table index by multiplying r with table scale and truncate to integer */
1880 rt = _mm256_mul_ps(r00,vftabscale);
1881 vfitab = _mm256_cvttps_epi32(rt);
1882 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1883 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1884 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1885 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1886 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1887 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1889 /* CUBIC SPLINE TABLE DISPERSION */
1890 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1891 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1892 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1893 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1894 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1895 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1896 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1897 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1898 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1899 Heps = _mm256_mul_ps(vfeps,H);
1900 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1901 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1902 fvdw6 = _mm256_mul_ps(c6_00,FF);
1904 /* CUBIC SPLINE TABLE REPULSION */
1905 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1906 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1907 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1908 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1909 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1910 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1911 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1912 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1913 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1914 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1915 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1916 Heps = _mm256_mul_ps(vfeps,H);
1917 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1918 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1919 fvdw12 = _mm256_mul_ps(c12_00,FF);
1920 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1924 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1926 /* Calculate temporary vectorial force */
1927 tx = _mm256_mul_ps(fscal,dx00);
1928 ty = _mm256_mul_ps(fscal,dy00);
1929 tz = _mm256_mul_ps(fscal,dz00);
1931 /* Update vectorial force */
1932 fix0 = _mm256_add_ps(fix0,tx);
1933 fiy0 = _mm256_add_ps(fiy0,ty);
1934 fiz0 = _mm256_add_ps(fiz0,tz);
1936 fjx0 = _mm256_add_ps(fjx0,tx);
1937 fjy0 = _mm256_add_ps(fjy0,ty);
1938 fjz0 = _mm256_add_ps(fjz0,tz);
1940 /**************************
1941 * CALCULATE INTERACTIONS *
1942 **************************/
1944 /* REACTION-FIELD ELECTROSTATICS */
1945 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1949 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1951 /* Calculate temporary vectorial force */
1952 tx = _mm256_mul_ps(fscal,dx11);
1953 ty = _mm256_mul_ps(fscal,dy11);
1954 tz = _mm256_mul_ps(fscal,dz11);
1956 /* Update vectorial force */
1957 fix1 = _mm256_add_ps(fix1,tx);
1958 fiy1 = _mm256_add_ps(fiy1,ty);
1959 fiz1 = _mm256_add_ps(fiz1,tz);
1961 fjx1 = _mm256_add_ps(fjx1,tx);
1962 fjy1 = _mm256_add_ps(fjy1,ty);
1963 fjz1 = _mm256_add_ps(fjz1,tz);
1965 /**************************
1966 * CALCULATE INTERACTIONS *
1967 **************************/
1969 /* REACTION-FIELD ELECTROSTATICS */
1970 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1974 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1976 /* Calculate temporary vectorial force */
1977 tx = _mm256_mul_ps(fscal,dx12);
1978 ty = _mm256_mul_ps(fscal,dy12);
1979 tz = _mm256_mul_ps(fscal,dz12);
1981 /* Update vectorial force */
1982 fix1 = _mm256_add_ps(fix1,tx);
1983 fiy1 = _mm256_add_ps(fiy1,ty);
1984 fiz1 = _mm256_add_ps(fiz1,tz);
1986 fjx2 = _mm256_add_ps(fjx2,tx);
1987 fjy2 = _mm256_add_ps(fjy2,ty);
1988 fjz2 = _mm256_add_ps(fjz2,tz);
1990 /**************************
1991 * CALCULATE INTERACTIONS *
1992 **************************/
1994 /* REACTION-FIELD ELECTROSTATICS */
1995 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1999 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2001 /* Calculate temporary vectorial force */
2002 tx = _mm256_mul_ps(fscal,dx13);
2003 ty = _mm256_mul_ps(fscal,dy13);
2004 tz = _mm256_mul_ps(fscal,dz13);
2006 /* Update vectorial force */
2007 fix1 = _mm256_add_ps(fix1,tx);
2008 fiy1 = _mm256_add_ps(fiy1,ty);
2009 fiz1 = _mm256_add_ps(fiz1,tz);
2011 fjx3 = _mm256_add_ps(fjx3,tx);
2012 fjy3 = _mm256_add_ps(fjy3,ty);
2013 fjz3 = _mm256_add_ps(fjz3,tz);
2015 /**************************
2016 * CALCULATE INTERACTIONS *
2017 **************************/
2019 /* REACTION-FIELD ELECTROSTATICS */
2020 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
2024 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2026 /* Calculate temporary vectorial force */
2027 tx = _mm256_mul_ps(fscal,dx21);
2028 ty = _mm256_mul_ps(fscal,dy21);
2029 tz = _mm256_mul_ps(fscal,dz21);
2031 /* Update vectorial force */
2032 fix2 = _mm256_add_ps(fix2,tx);
2033 fiy2 = _mm256_add_ps(fiy2,ty);
2034 fiz2 = _mm256_add_ps(fiz2,tz);
2036 fjx1 = _mm256_add_ps(fjx1,tx);
2037 fjy1 = _mm256_add_ps(fjy1,ty);
2038 fjz1 = _mm256_add_ps(fjz1,tz);
2040 /**************************
2041 * CALCULATE INTERACTIONS *
2042 **************************/
2044 /* REACTION-FIELD ELECTROSTATICS */
2045 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
2049 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2051 /* Calculate temporary vectorial force */
2052 tx = _mm256_mul_ps(fscal,dx22);
2053 ty = _mm256_mul_ps(fscal,dy22);
2054 tz = _mm256_mul_ps(fscal,dz22);
2056 /* Update vectorial force */
2057 fix2 = _mm256_add_ps(fix2,tx);
2058 fiy2 = _mm256_add_ps(fiy2,ty);
2059 fiz2 = _mm256_add_ps(fiz2,tz);
2061 fjx2 = _mm256_add_ps(fjx2,tx);
2062 fjy2 = _mm256_add_ps(fjy2,ty);
2063 fjz2 = _mm256_add_ps(fjz2,tz);
2065 /**************************
2066 * CALCULATE INTERACTIONS *
2067 **************************/
2069 /* REACTION-FIELD ELECTROSTATICS */
2070 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
2074 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2076 /* Calculate temporary vectorial force */
2077 tx = _mm256_mul_ps(fscal,dx23);
2078 ty = _mm256_mul_ps(fscal,dy23);
2079 tz = _mm256_mul_ps(fscal,dz23);
2081 /* Update vectorial force */
2082 fix2 = _mm256_add_ps(fix2,tx);
2083 fiy2 = _mm256_add_ps(fiy2,ty);
2084 fiz2 = _mm256_add_ps(fiz2,tz);
2086 fjx3 = _mm256_add_ps(fjx3,tx);
2087 fjy3 = _mm256_add_ps(fjy3,ty);
2088 fjz3 = _mm256_add_ps(fjz3,tz);
2090 /**************************
2091 * CALCULATE INTERACTIONS *
2092 **************************/
2094 /* REACTION-FIELD ELECTROSTATICS */
2095 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
2099 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2101 /* Calculate temporary vectorial force */
2102 tx = _mm256_mul_ps(fscal,dx31);
2103 ty = _mm256_mul_ps(fscal,dy31);
2104 tz = _mm256_mul_ps(fscal,dz31);
2106 /* Update vectorial force */
2107 fix3 = _mm256_add_ps(fix3,tx);
2108 fiy3 = _mm256_add_ps(fiy3,ty);
2109 fiz3 = _mm256_add_ps(fiz3,tz);
2111 fjx1 = _mm256_add_ps(fjx1,tx);
2112 fjy1 = _mm256_add_ps(fjy1,ty);
2113 fjz1 = _mm256_add_ps(fjz1,tz);
2115 /**************************
2116 * CALCULATE INTERACTIONS *
2117 **************************/
2119 /* REACTION-FIELD ELECTROSTATICS */
2120 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
2124 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2126 /* Calculate temporary vectorial force */
2127 tx = _mm256_mul_ps(fscal,dx32);
2128 ty = _mm256_mul_ps(fscal,dy32);
2129 tz = _mm256_mul_ps(fscal,dz32);
2131 /* Update vectorial force */
2132 fix3 = _mm256_add_ps(fix3,tx);
2133 fiy3 = _mm256_add_ps(fiy3,ty);
2134 fiz3 = _mm256_add_ps(fiz3,tz);
2136 fjx2 = _mm256_add_ps(fjx2,tx);
2137 fjy2 = _mm256_add_ps(fjy2,ty);
2138 fjz2 = _mm256_add_ps(fjz2,tz);
2140 /**************************
2141 * CALCULATE INTERACTIONS *
2142 **************************/
2144 /* REACTION-FIELD ELECTROSTATICS */
2145 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
2149 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2151 /* Calculate temporary vectorial force */
2152 tx = _mm256_mul_ps(fscal,dx33);
2153 ty = _mm256_mul_ps(fscal,dy33);
2154 tz = _mm256_mul_ps(fscal,dz33);
2156 /* Update vectorial force */
2157 fix3 = _mm256_add_ps(fix3,tx);
2158 fiy3 = _mm256_add_ps(fiy3,ty);
2159 fiz3 = _mm256_add_ps(fiz3,tz);
2161 fjx3 = _mm256_add_ps(fjx3,tx);
2162 fjy3 = _mm256_add_ps(fjy3,ty);
2163 fjz3 = _mm256_add_ps(fjz3,tz);
2165 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2166 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2167 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2168 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2169 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2170 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2171 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2172 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2174 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2175 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2176 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2178 /* Inner loop uses 295 flops */
2181 /* End of innermost loop */
2183 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2184 f+i_coord_offset,fshift+i_shift_offset);
2186 /* Increment number of inner iterations */
2187 inneriter += j_index_end - j_index_start;
2189 /* Outer loop uses 24 flops */
2192 /* Increment number of outer iterations */
2195 /* Update outer/inner flops */
2197 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*295);